2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C12H9N5O2 — CID 43841109

IUPAC2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3
InChIKeyRGJMALMPFZZRMJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 43841109) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID43841109
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3
InChIKeyRGJMALMPFZZRMJ-UHFFFAOYSA-N
XLogP2.01
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 43841109) is 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RGJMALMPFZZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8-14-12-13-7-6-11(16(12)15-8)9-2-4-10(5-3-9)17(18)19/h2-7H,1H3.
What are the key properties of 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 255.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 43841109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).